5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 385418
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)19-9-17-18(23-13-22-17)11-24(19)10-14-4-6-16(7-5-14)27-12-15-3-1-2-8-21-15/h1-8,13,19H,9-12H2,(H,22,23)(H,25,26)
• InChIKey: MOXWOWZCLVLANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[4-(pyridin-2-ylmethoxy)benzyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9897695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0703897
• LogD (pH = 7.4): -0.95347613
• Log P: -0.8436778
• 摩尔折射率: 99.004 cm^3
• 极化性: 38.46246 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -3.27
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6